2,3,6-trimethylphenol
ad4bca52-886e-43b0-b5a8-ceece29c79b9
Identity
- Substance
- fo-4a2497227cee8465 Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Indoor
- CAS
- 2416-94-6
- EC
- 219-330-3
Context
- Dimension
- Environmental
- Indoor
- Unknown
- Media
- Air
Alternative labels
2- 3-Hydroxypseudocumene
- Phenol, 2,3,6-trimethyl-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | ad4bca52-886e-43b0-b5a8-ceece29c79b9 | 2,3,6-trimethylphenol | The consensus list is built from this one, so this row is the flow itself rather than something matched to it. |
Concept associations
1| Source list | Source flow | Name there | Compartment there | Match | Conversion |
|---|---|---|---|---|---|
| EF 3.1 | ad4bca52-886e-43b0-b5a8-ceece29c79b9 | 2,3,6-trimethylphenol | Emissions/Emissions to air/Emissions to air, indoor | exactMatch | — |
Characterisation factors
8- consensus-flow-list 4
- European Commission — JRC 4
Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.
| Method | Implementation | Category | Place | Factor | Published as |
|---|---|---|---|---|---|
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater | — | 11.744 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 11.744 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 11.744 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 11.744 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 2.5358e-04 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 2.5358e-04 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 2.5358e-04 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_organics | — | 2.5358e-04 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.
Full record
Flow JSON
{
"altLabel": [
{
"@value": "3-Hydroxypseudocumene",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2416-94-6",
"https://commonchemistry.cas.org/detail?cas_rn=2416-94-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, 2,3,6-trimethyl-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2416-94-6",
"https://commonchemistry.cas.org/detail?cas_rn=2416-94-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H12O"
],
"attested_by": {
"C9H12O": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Cc1ccc(C)c(O)c1C"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,3,6-trimethylphenol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
],
"attested_by": {
"Cc1ccc(C)c(O)c1C": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,3,6-trimethylphenol"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
],
"attested_by": {
"InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QQOMQLYQAXGHSU-UHFFFAOYSA-N"
],
"attested_by": {
"QQOMQLYQAXGHSU-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
136.194
],
"attested_by": {
"136.194": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
136.088815,
136.08882
],
"attested_by": {
"136.08882": [
"enrich_references.chebi_semantic"
],
"136.088815": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C(=C(C=C1)C)O)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1ccc(C)c(O)c1C"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,3,6-trimethylphenol"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,3,6-trimethylphenol"
]
},
"attested_by": {
"2,3,6-trimethylphenol": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J116.743J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.017.574",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2416-94-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25511-57-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6022187",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=91509",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/2,3,6-Trimethylphenol",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05WKL2L5LJ",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0029667",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/17016",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[2416-94-6]"
}
},
{
"@id": "https://www.chemspider.com/Chemical-Structure.16119.html",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:169180",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_169180"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182738",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://www.femaflavor.org/flavor-library/236-trimethylphenol",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43973",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27236151",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:17016;CAS:2416-94-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2416-94-6]"
}
}
],
"prefLabel": [
{
"@value": "2,3,6-trimethylphenol",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://www.w3.org/2004/02/skos/core#definition": [],
"uuid": "ad4bca52-886e-43b0-b5a8-ceece29c79b9",
"identifier": "ad4bca52-886e-43b0-b5a8-ceece29c79b9",
"source": "EF 3.1",
"cas_numbers": [
"2416-94-6"
],
"ec_numbers": [
"219-330-3"
],
"context": {
"dimension": "Environmental",
"media": "Air",
"indoor": "Unknown"
},
"synonyms": [],
"lcia_methods": [
{
"method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
"name": "Ecotoxicity, freshwater",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 11.744
},
{
"method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
"name": "Human toxicity, non-cancer",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 0.00025358
},
{
"method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
"name": "Human toxicity, non-cancer_organics",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 0.00025358
},
{
"method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
"name": "Ecotoxicity, freshwater_organics",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 11.744
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-indr-unkn",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-4a2497227cee8465",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/ad4bca52-886e-43b0-b5a8-ceece29c79b9",
"skos:prefLabel": "2,3,6-trimethylphenol",
"context": "Emissions/Emissions to air/Emissions to air, indoor",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/ad4bca52-886e-43b0-b5a8-ceece29c79b9"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/ad4bca52-886e-43b0-b5a8-ceece29c79b9"
},
"provenance": {
"prov:wasGeneratedBy": "build_concept_associations",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
]
}
}
],
"_sources": {
"prefLabel": "bootstrap_labels",
"name": "bootstrap_labels",
"synonyms": "bootstrap_labels",
"context": "default_context_mapping",
"context_iri": "default_context_mapping",
"unit_iri": "unit_normalization",
"properties": "normalise_property_values",
"skos_definition": "enrich_references",
"references": "enrich_references",
"altLabel": "strip_catalogue_altlabels",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"2416-94-6": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "2,3,6-trimethylphenol",
"synonyms": [
"2,3,6-trimethylphenol",
"phenol, 2,3,6-trimethyl-",
"3-hydroxypseudocumene",
"phenol,2,3,6-trimethyl-(6ci,7ci,8ci,9ci)",
"2,3,6trimethylphenol",
"1-Hydroxy-2,3,6-trimethylbenzene",
"2,3,6-TRIMETHYL PHENOL",
"3-Hydroxypseudocumene",
"AC-10656",
"AC1L295N",
"AC1Q2JIQ",
"AKOS000120327",
"Phenol, 2,3,6-trimethyl-",
"T0877"
],
"context": [
"Emissions",
"Emissions to air",
"Emissions to air, indoor"
],
"cas_numbers": [
"2416-94-6"
],
"ec_numbers": [
"219-330-3"
],
"unit": "kg"
}
}